N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

C23H27N5O2 — CID 16883136

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1ccc(-n2ncc3c(=O)n(CCC(=O)NCCC4=CCCCC4)cnc32)cc1
InChIInChI=1S/C23H27N5O2/c1-17-7-9-19(10-8-17)28-22-20(15-26-28)23(30)27(16-25-22)14-12-21(29)24-13-11-18-5-3-2-4-6-18/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,29)
InChIKeyOOWZORKGEFWSKP-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.29
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 16883136) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID16883136
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1ccc(-n2ncc3c(=O)n(CCC(=O)NCCC4=CCCCC4)cnc32)cc1
InChIInChI=1S/C23H27N5O2/c1-17-7-9-19(10-8-17)28-22-20(15-26-28)23(30)27(16-25-22)14-12-21(29)24-13-11-18-5-3-2-4-6-18/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,29)
InChIKeyOOWZORKGEFWSKP-UHFFFAOYSA-N
XLogP3.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
N-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883143
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 17493936
1-(4-methylphenyl)-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16883103
3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-phenylpropyl)propanamide
CID 16882380
3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-naphthalen-1-ylpropanamide
CID 16883207
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1-(4-methylphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53100604
2-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
CID 16883274
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23826961
1-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16883092
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 16883136) is N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is Cc1ccc(-n2ncc3c(=O)n(CCC(=O)NCCC4=CCCCC4)cnc32)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is OOWZORKGEFWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-7-9-19(10-8-17)28-22-20(15-26-28)23(30)27(16-25-22)14-12-21(29)24-13-11-18-5-3-2-4-6-18/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 16883136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).